4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C28H33N3O5 — CID 56847924

IUPAC4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21
InChIInChI=1S/C28H33N3O5/c1-3-4-13-30-18-21(24-10-9-23(35-2)16-25(24)30)17-29-14-11-28(12-15-29)19-31(27(34)36-28)22-7-5-20(6-8-22)26(32)33/h5-10,16,18H,3-4,11-15,17,19H2,1-2H3,(H,32,33)
InChIKeyITWNJNCHZIIXME-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.14
Rot. Bonds8

About 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56847924) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56847924
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21
InChIInChI=1S/C28H33N3O5/c1-3-4-13-30-18-21(24-10-9-23(35-2)16-25(24)30)17-29-14-11-28(12-15-29)19-31(27(34)36-28)22-7-5-20(6-8-22)26(32)33/h5-10,16,18H,3-4,11-15,17,19H2,1-2H3,(H,32,33)
InChIKeyITWNJNCHZIIXME-UHFFFAOYSA-N
XLogP5.14
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56847924) is 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c2ccc(OC)cc21.
What is the InChIKey of 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is ITWNJNCHZIIXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-3-4-13-30-18-21(24-10-9-23(35-2)16-25(24)30)17-29-14-11-28(12-15-29)19-31(27(34)36-28)22-7-5-20(6-8-22)26(32)33/h5-10,16,18H,3-4,11-15,17,19H2,1-2H3,(H,32,33).
What are the key properties of 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 491.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(1-butyl-6-methoxyindol-3-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56847924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).